REMARK Name = BDB029972 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 0.712 -1.805 -4.248 0.00 0.00 +0.045 S ATOM 2 O LIG 1 -0.568 -1.924 -4.906 0.00 0.00 -0.157 OA ATOM 3 O LIG 1 1.950 -2.061 -4.957 0.00 0.00 -0.157 OA ENDROOT BRANCH 1 4 ATOM 4 N LIG 1 0.818 -0.219 -3.663 0.00 0.00 -0.112 NA ATOM 5 H LIG 1 0.002 0.087 -3.120 0.00 0.00 +0.171 HD BRANCH 4 7 ATOM 6 C LIG 1 2.180 0.615 -1.784 0.00 0.00 +0.262 C ATOM 7 N LIG 1 2.140 0.218 -3.104 0.00 0.00 -0.228 N ATOM 8 H LIG 1 2.960 0.110 -3.706 0.00 0.00 +0.171 HD ATOM 9 O LIG 1 1.165 0.635 -1.088 0.00 0.00 -0.269 OA BRANCH 6 12 ATOM 10 C LIG 1 4.734 1.841 0.724 0.00 0.00 +0.004 A ATOM 11 C LIG 1 3.529 1.446 0.124 0.00 0.00 +0.026 A ATOM 12 C LIG 1 3.493 1.013 -1.213 0.00 0.00 +0.075 A ATOM 13 C LIG 1 4.677 0.975 -1.949 0.00 0.00 +0.154 A ATOM 14 F LIG 1 4.666 0.561 -3.227 0.00 0.00 -0.203 F ATOM 15 C LIG 1 5.881 1.365 -1.364 0.00 0.00 +0.077 A ATOM 16 CL LIG 1 7.345 1.323 -2.274 0.00 0.00 -0.081 Cl ATOM 17 C LIG 1 5.912 1.796 -0.037 0.00 0.00 +0.033 A BRANCH 10 21 ATOM 18 C LIG 1 3.632 3.072 5.410 0.00 0.00 +0.150 C ATOM 19 N LIG 1 4.311 2.846 4.159 0.00 0.00 -0.339 N ATOM 20 C LIG 1 3.761 2.336 3.015 0.00 0.00 +0.115 A ATOM 21 C LIG 1 4.795 2.301 2.103 0.00 0.00 +0.089 A ATOM 22 N LIG 1 5.952 2.776 2.681 0.00 0.00 -0.236 NA ATOM 23 C LIG 1 5.628 3.098 3.913 0.00 0.00 +0.199 A ENDBRANCH 10 21 ENDBRANCH 6 12 ENDBRANCH 4 7 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 C LIG 1 0.732 -2.784 -2.745 0.00 0.00 +0.190 C BRANCH 24 25 ATOM 25 C LIG 1 -0.605 -3.088 -2.055 0.00 0.00 +0.013 C ATOM 26 C LIG 1 -1.432 -1.846 -1.698 0.00 0.00 +0.027 C ATOM 27 C LIG 1 -2.700 -2.219 -0.918 0.00 0.00 +0.073 C ATOM 28 C LIG 1 -3.540 -3.240 -1.696 0.00 0.00 +0.022 C ATOM 29 C LIG 1 -2.725 -4.479 -2.049 0.00 0.00 +0.002 C ATOM 30 C LIG 1 -1.451 -4.123 -2.814 0.00 0.00 +0.005 C BRANCH 27 31 ATOM 31 N LIG 1 -3.477 -1.025 -0.621 0.00 0.00 -0.312 N ATOM 32 H LIG 1 -3.539 -0.301 -1.329 0.00 0.00 +0.149 HD ATOM 33 C LIG 1 -4.361 -0.984 0.440 0.00 0.00 +0.218 C ATOM 34 O LIG 1 -4.500 -1.908 1.238 0.00 0.00 -0.275 OA BRANCH 33 35 ATOM 35 C LIG 1 -5.147 0.313 0.548 0.00 0.00 +0.130 C BRANCH 35 36 ATOM 36 C LIG 1 -4.644 1.207 1.655 0.00 0.00 -0.039 A ATOM 37 C LIG 1 -3.757 2.257 1.382 0.00 0.00 +0.004 A ATOM 38 C LIG 1 -3.302 3.083 2.413 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -3.720 2.862 3.724 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -4.589 1.810 4.008 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -5.047 0.985 2.979 0.00 0.00 +0.004 A ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 27 31 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 9